Sugi Predict

Sugi Predict / Compounds / SCHEMBL1335826

SCHEMBL1335826

SCHEMBL1335826

COc1ccc(CN2CCCn3c(c4c(c(O)c3=O)C(=O)N(Cc3ccc(F)c(Cl)c3)CC4)C2=O)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.39
▸ KDM4E B2RXH2 2/20 0.39
▸ HPGD P15428 2/20 0.39
▸ HTT P42858 1/20 0.39
▸ GAA P10253 1/20 0.37
▸ HDAC1 Q13547 2/20 0.37
▸ MAOB P27338 2/20 0.37
▸ ADORA2A P29274 1/20 0.37
▸ TP53 P04637 2/20 0.36
▸ AKR1B1 P15121 1/20 0.36
▸ P2RX7 Q99572 6/20 0.36
▸ MAPT P10636 1/20 0.35
▸ WDR5 P61964 1/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ HDAC3 O15379 1/20 0.35
▸ HDAC4 P56524 1/20 0.35
▸ HDAC7 Q8WUI4 1/20 0.35
▸ HDAC2 Q92769 1/20 0.35

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3491744 0.88 AKR1B1 (0.35) HDAC1MAOBADORA2AAKR1B1P2RX7
SCHEMBL1338058 0.88 MAOB (0.38) MAOBADORA2AAKR1B1WDR5
SCHEMBL13311352 0.87 AKR1B1 (0.36) HDAC1MAOBADORA2AAKR1B1WDR5
SCHEMBL3491338 0.86 AKR1B1 (0.37) HDAC1MAOBADORA2AAKR1B1SMN1; SMN2
SCHEMBL1335854 0.86 AKR1B1 (0.37) HDAC1MAOBADORA2AAKR1B1SMN1; SMN2
SCHEMBL1338281 0.86 AKR1B1 (0.36) MAOBADORA2AAKR1B1WDR5
SCHEMBL15096276 0.86 AKR1B1 (0.35) HDAC1MAOBAKR1B1HDAC6
SCHEMBL12129198 0.85 DRD2 (0.40) MAOBAKR1B1
SCHEMBL1337305 0.85 AKR1B1 (0.46) ALDH1A1KDM4EHPGDHDAC1MAOB
SCHEMBL3489983 0.85 AKR1B1 (0.40) HPGDHDAC1MAOBAKR1B1HDAC6

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1881825-B1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME (US) 2013-07-24 — — EP disclosed
US-20130178468-A1 HIV INTEGRASE INHIBITORS VACCA JOSEPH P (US) 2013-07-11 — — US disclosed
US-8293731-B2 HIV integrase inhibitors Merck Sharp + Dohme Corp. (US) 2012-10-23 — — US disclosed
US-20110275621-A1 HIV INTEGRASE INHIBITORS SCHERING CORPORATION 2011-11-10 — — US disclosed
US-7968564-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2011-06-28 — — US disclosed
US-20100204201-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. 2010-08-12 — — US disclosed
US-7741315-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2010-06-22 — — US disclosed
US-20090054399-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. 2009-02-26 — — US disclosed
EP-1881825-A2 HIV INTEGRASE INHIBITORS Merck & Co., Inc. (US) 2008-01-30 — — EP disclosed
WO-2006121831-A2 HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2006-11-16 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090054399-A1 HIV INTEGRASE INHIBITORS REV1, POLR1A, POLR2H ALDH1A1 1901/4885KDM4E 1580/4885HPGD 2647/4885
US-20100204201-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI ALDH1A1 1837/4885KDM4E 1556/4885HPGD 2398/4885
US-20130178468-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI ALDH1A1 1837/4885KDM4E 1556/4885HPGD 2398/4885
US-20110275621-A1 HIV INTEGRASE INHIBITORS REV1, CDKN1A, CCNI ALDH1A1 1837/4885KDM4E 1556/4885HPGD 2398/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.